ID: ALA4556922

Max Phase: Preclinical

Molecular Formula: C27H38N5O8P

Molecular Weight: 591.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(C)c2)n1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C27H38N5O8P/c1-4-6-7-9-21(24(5-2)32(37)17-33)26(35)28-15-29-27(36)23-11-8-10-22(31-23)19-12-13-20(18(3)14-19)25(34)30-16-41(38,39)40/h8,10-14,17,21,24,37H,4-7,9,15-16H2,1-3H3,(H,28,35)(H,29,36)(H,30,34)(H2,38,39,40)/t21-,24-/m1/s1

Standard InChI Key:  JOLDKDJXLUVCBX-ZJSXRUAMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 591.60

Molecular Weight (Monoisotopic): 591.2458

AlogP: 2.55

#Rotatable Bonds: 16

Polar Surface Area: 198.26

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.48

CX Basic pKa: 2.39

CX LogP: 1.43

CX LogD: -0.42

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.04

Np Likeness Score: -0.28

References

1.  (2017)  Hydroxy formamide derivatives and their use, 

Source

Source(1):

• Patent Bioactivity Data